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### WIP
As part of getting to know BioBlender here follows a summary of packages (python or executables) currently used by BioBlender2, and the functionality that these packages facilitate.
| Packag…
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When I try to visualize the molecular orbitals from my gaussian .fchk files, the program immediately crashes. I was using it earlier to create orbitals and there were no problems, but a few hours ago …
cryos updated
8 years ago
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This requires a conversion script for taking an AIMAll topology and converting it to a .top file. Some work has been done on this but much is left.
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The following is a list of reactor models to be implemented. Some of them have common implementation and distinguished only with operating conditions.
1) TPD Surface science
2) Molecular beam flux
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The file format should support common input and output for these applications:
At minimum:
1. Molecular dynamics: simulation (OpenMM, DESMOND, etc.) and analysis packages (MDTraj, PyTraj, etc.)
2. Qu…
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>One dataset I'd also like to add is some translation/description dataset based on Enamine (i.e. a really large version of the molecular captioning task). We could get some basic descriptors of the mo…
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Lack of an existing "somatic event ID" to tie DNA and RNA data together...eventually methylation data, etc. This actually surfaced today as a primary complaint from another project, as when they do mo…
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From the ATBD:
The molecular optical thickness can be approximated as (Hansen and Travis, 1974; Iqbal, 1984):
τ_mol (λ)=qλ^(-υ), (A.23)
where the …
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@TariniHardikar @kanavsetia @hsim13372 @jarrodmcc
Now that we have the alpha version of our cloud library up and running (thanks again to @Spaceenter who did a lot of work on this) we should start…
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Dear all,
I am trying to get the MO of one particular geometry and use them to obtain the energy for another geometry, so that all my geometries are constructed in the same MO basis or at least in …